smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1 ZINC000001708407 471396826 /nfs/dbraw/zinc/39/68/26/471396826.db2.gz BBDKZXQRYSBXDP-LZYBPNLTSA-N 0 2 334.332 2.760 50 30 EFEALN Cc1cc(=O)[n-]c([NH+]=C(NC(=O)c2ccccc2)Nc2ccccc2)n1 ZINC000002233507 471403903 /nfs/dbraw/zinc/40/39/03/471403903.db2.gz UFJBTNGROIMBLY-UHFFFAOYSA-N 0 2 347.378 2.608 50 30 EFEALN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000004738535 471473925 /nfs/dbraw/zinc/47/39/25/471473925.db2.gz NUJRKDRXOHQGPO-DGURAOSJSA-N 0 2 339.326 2.736 50 30 EFEALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000004738543 471474216 /nfs/dbraw/zinc/47/42/16/471474216.db2.gz CGXZLHZIWUXYKG-IXJMWADBSA-N 0 2 339.326 2.736 50 30 EFEALN COC(=O)C[C@H]1S/C(=N\c2ccccn2)N(c2ccccc2)C1=O ZINC000005243226 471494210 /nfs/dbraw/zinc/49/42/10/471494210.db2.gz JPMPAEDEEGLBSB-JPWUFHEYSA-N 0 2 341.392 2.781 50 30 EFEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)c(C)c2)S1 ZINC000008575388 471694516 /nfs/dbraw/zinc/69/45/16/471694516.db2.gz HIGYMZJFWXEKLU-ZDUSSCGKSA-N 0 2 332.429 2.615 50 30 EFEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S1 ZINC000008575388 471694524 /nfs/dbraw/zinc/69/45/24/471694524.db2.gz HIGYMZJFWXEKLU-ZDUSSCGKSA-N 0 2 332.429 2.615 50 30 EFEALN COc1ccccc1OCCN1c2ccc(C)cc2/C(=N/O)C1=O ZINC000046085207 472510296 /nfs/dbraw/zinc/51/02/96/472510296.db2.gz DDNINLFARKVNST-ZPHPHTNESA-N 0 2 326.352 2.608 50 30 EFEALN CC/N=C1\SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC ZINC000100633728 472528226 /nfs/dbraw/zinc/52/82/26/472528226.db2.gz XAAPWLPKAVIJAU-DNZUHHBVSA-N 0 2 347.440 2.558 50 30 EFEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC ZINC000100633728 472528235 /nfs/dbraw/zinc/52/82/35/472528235.db2.gz XAAPWLPKAVIJAU-DNZUHHBVSA-N 0 2 347.440 2.558 50 30 EFEALN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(C)oc1=O ZINC000006542605 522817171 /nfs/dbraw/zinc/81/71/71/522817171.db2.gz KIJDFJLZQOKTMZ-AATRIKPKSA-N 0 2 346.335 2.576 50 30 EFEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccn2)c1=O ZINC000100331650 219096548 /nfs/dbraw/zinc/09/65/48/219096548.db2.gz IEWBZVPMCMXQNU-UHFFFAOYSA-N 0 2 335.363 2.849 50 30 EFEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccco2)no1 ZINC000009360266 211073000 /nfs/dbraw/zinc/07/30/00/211073000.db2.gz XOAVDHQXQQJBQY-AWEZNQCLSA-N 0 2 340.291 2.952 50 30 EFEALN Cn1c2ccccc2s/c1=N\N=C\c1cc([N+](=O)[O-])ccc1O ZINC000015800173 302903186 /nfs/dbraw/zinc/90/31/86/302903186.db2.gz FHLBRSCVDJMTGW-CEIRTLRLSA-N 0 2 328.353 2.788 50 30 EFEALN N#Cc1ccc(-c2nc3ccc(Br)cc3c(=O)n2O)cc1 ZINC000001382212 303186938 /nfs/dbraw/zinc/18/69/38/303186938.db2.gz HVVKADDIBUZARF-UHFFFAOYSA-N 0 2 342.152 2.935 50 30 EFEALN C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2[nH]c1=S ZINC000003631266 471455741 /nfs/dbraw/zinc/45/57/41/471455741.db2.gz YYYBTACFQRMBLM-UHFFFAOYSA-N 0 2 341.392 2.768 50 30 EFEALN CC(C)OC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238266 471494066 /nfs/dbraw/zinc/49/40/66/471494066.db2.gz YNWLWHVCHIXBGT-NSHDSACASA-N 0 2 343.408 2.741 50 30 EFEALN Cc1ccc(-c2nc(SCC(=O)OC(C)C)[nH]c(=O)c2C#N)cc1 ZINC000005238331 471494082 /nfs/dbraw/zinc/49/40/82/471494082.db2.gz KLHFOPBJPWLNMS-UHFFFAOYSA-N 0 2 343.408 2.661 50 30 EFEALN CC/N=C1\SC(CC(=O)Nc2ccc(OCC)cc2)C(=O)N1CC ZINC000012600547 471785285 /nfs/dbraw/zinc/78/52/85/471785285.db2.gz SKECBXQERBMIIX-DNZUHHBVSA-N 0 2 349.456 2.754 50 30 EFEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(OCC)cc2)C(=O)N1CC ZINC000012600547 471785291 /nfs/dbraw/zinc/78/52/91/471785291.db2.gz SKECBXQERBMIIX-DNZUHHBVSA-N 0 2 349.456 2.754 50 30 EFEALN O=C(CC1S/C(=N/c2ccc(O)cc2)NC1=O)Nc1ccccc1 ZINC000012658259 471788613 /nfs/dbraw/zinc/78/86/13/471788613.db2.gz ZWZBVWDETODANW-AWEZNQCLSA-N 0 2 341.392 2.640 50 30 EFEALN O=C(C[C@@H]1S/C(=N/c2ccc(O)cc2)NC1=O)Nc1ccccc1 ZINC000012658259 471788618 /nfs/dbraw/zinc/78/86/18/471788618.db2.gz ZWZBVWDETODANW-AWEZNQCLSA-N 0 2 341.392 2.640 50 30 EFEALN C/N=C1/SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000013153489 471818843 /nfs/dbraw/zinc/81/88/43/471818843.db2.gz RQNSMEBTBJWQAR-LNLNWCRDSA-N 0 2 345.346 2.594 50 30 EFEALN C/N=C1/S[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000013153489 471818851 /nfs/dbraw/zinc/81/88/51/471818851.db2.gz RQNSMEBTBJWQAR-LNLNWCRDSA-N 0 2 345.346 2.594 50 30 EFEALN CC/N=C1/SC(CC(=O)Nc2ccccc2CC)C(=O)N1CC ZINC000013471663 471830088 /nfs/dbraw/zinc/83/00/88/471830088.db2.gz IDPDWDDFXZVNMB-IAFNSTAXSA-N 0 2 333.457 2.917 50 30 EFEALN CC/N=C1/S[C@H](CC(=O)Nc2ccccc2CC)C(=O)N1CC ZINC000013471663 471830106 /nfs/dbraw/zinc/83/01/06/471830106.db2.gz IDPDWDDFXZVNMB-IAFNSTAXSA-N 0 2 333.457 2.917 50 30 EFEALN COc1ccccc1OCCCN1C(=O)/C(=N\O)c2cccc(C)c21 ZINC000046084776 472510725 /nfs/dbraw/zinc/51/07/25/472510725.db2.gz MMINYFPRBQYXFF-JZJYNLBNSA-N 0 2 340.379 2.998 50 30 EFEALN O=S(=O)([O-])CCCN1CCS/C1=C\C=[NH+]c1ccccc1 ZINC000254590733 474772787 /nfs/dbraw/zinc/77/27/87/474772787.db2.gz DMMOMOLSKPDLPY-VXZARNCSSA-N 0 2 326.443 2.557 50 30 EFEALN N#Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl ZINC000004506303 210207474 /nfs/dbraw/zinc/20/74/74/210207474.db2.gz CYVMFTDITNPYMM-UHFFFAOYSA-N 0 2 337.744 2.921 50 30 EFEALN COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1OC ZINC000100290887 219096009 /nfs/dbraw/zinc/09/60/09/219096009.db2.gz PRGVIBXURHLHRW-AATRIKPKSA-N 0 2 346.335 2.576 50 30 biogenic EFEALN CCOC(=O)NC(=O)C(=NNc1cc(Cl)cc(Cl)c1)C(C)=O ZINC000100326888 219096455 /nfs/dbraw/zinc/09/64/55/219096455.db2.gz YDAXWXGJDZPDFS-WQRHYEAKSA-N 0 2 346.170 2.623 50 30 EFEALN CC/N=C1/SC(CC(=O)Nc2ccccc2OCC)C(=O)N1CC ZINC000100481374 219100421 /nfs/dbraw/zinc/10/04/21/219100421.db2.gz QBAZDZVNJBIYCS-YWMAMYRUSA-N 0 2 349.456 2.754 50 30 EFEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2OCC)C(=O)N1CC ZINC000100481374 219100423 /nfs/dbraw/zinc/10/04/23/219100423.db2.gz QBAZDZVNJBIYCS-YWMAMYRUSA-N 0 2 349.456 2.754 50 30 EFEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)n2)c1=O ZINC000100537016 219100991 /nfs/dbraw/zinc/10/09/91/219100991.db2.gz GVOZINYXXUMPOO-UHFFFAOYSA-N 0 2 335.363 2.849 50 30 EFEALN CC/N=C1\SC(CC(=O)Nc2cccc(C)c2C)C(=O)N1CC ZINC000100964593 219112854 /nfs/dbraw/zinc/11/28/54/219112854.db2.gz GMZRKRVUKOWNLJ-DNZUHHBVSA-N 0 2 333.457 2.972 50 30 EFEALN CC/N=C1\S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1CC ZINC000100964593 219112857 /nfs/dbraw/zinc/11/28/57/219112857.db2.gz GMZRKRVUKOWNLJ-DNZUHHBVSA-N 0 2 333.457 2.972 50 30 EFEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccco2)no1 ZINC000102564199 219210555 /nfs/dbraw/zinc/21/05/55/219210555.db2.gz DWYUAADGYNHHBW-MRPLLJTBSA-N 0 2 340.291 2.795 50 30 EFEALN CCOC(=O)C1=C(C)NC(=O)C(C#N)[C@H]1c1ccc(SC)cc1 ZINC000004770796 210274081 /nfs/dbraw/zinc/27/40/81/210274081.db2.gz YPAJFSODZRYGEU-UKRRQHHQSA-N 0 2 330.409 2.599 50 30 EFEALN CCOC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1ccc(SC)cc1 ZINC000004770796 210274083 /nfs/dbraw/zinc/27/40/83/210274083.db2.gz YPAJFSODZRYGEU-UKRRQHHQSA-N 0 2 330.409 2.599 50 30 EFEALN O=[N+]([O-])c1ccc(O)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000035406216 132389904 /nfs/dbraw/zinc/38/99/04/132389904.db2.gz QIQOYWYJWFARMF-LDADJPATSA-N 0 2 327.340 2.888 50 30 EFEALN CC(=O)N1CCc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc21 ZINC000000242008 278058252 /nfs/dbraw/zinc/05/82/52/278058252.db2.gz KZJAGSCNIGBCME-VCHYOVAHSA-N 0 2 325.324 2.960 50 30 EFEALN COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1c1ccc(O)cc1 ZINC000000080282 471320805 /nfs/dbraw/zinc/32/08/05/471320805.db2.gz FYANWOCGCLVZDD-QGZVFWFLSA-N 0 2 339.347 2.890 50 30 EFEALN CC(=O)C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000012405148 471774503 /nfs/dbraw/zinc/77/45/03/471774503.db2.gz SZINUGQCTHLQAZ-JLZZUVOBSA-N 0 2 336.391 2.828 50 30 in-vitro EFEALN C/N=C1/SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000013153490 471819157 /nfs/dbraw/zinc/81/91/57/471819157.db2.gz RQNSMEBTBJWQAR-BPLQLKKBSA-N 0 2 345.346 2.594 50 30 EFEALN C/N=C1/S[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000013153490 471819160 /nfs/dbraw/zinc/81/91/60/471819160.db2.gz RQNSMEBTBJWQAR-BPLQLKKBSA-N 0 2 345.346 2.594 50 30 EFEALN CC/N=C1\SC(CC(=O)Nc2ccccc2OCC)C(=O)N1CC ZINC000013153478 471819322 /nfs/dbraw/zinc/81/93/22/471819322.db2.gz QBAZDZVNJBIYCS-DNZUHHBVSA-N 0 2 349.456 2.754 50 30 EFEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2OCC)C(=O)N1CC ZINC000013153478 471819327 /nfs/dbraw/zinc/81/93/27/471819327.db2.gz QBAZDZVNJBIYCS-DNZUHHBVSA-N 0 2 349.456 2.754 50 30 EFEALN CC/N=C1/SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC ZINC000013471211 471830143 /nfs/dbraw/zinc/83/01/43/471830143.db2.gz XAAPWLPKAVIJAU-YWMAMYRUSA-N 0 2 347.440 2.558 50 30 EFEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC ZINC000013471211 471830153 /nfs/dbraw/zinc/83/01/53/471830153.db2.gz XAAPWLPKAVIJAU-YWMAMYRUSA-N 0 2 347.440 2.558 50 30 EFEALN O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1 ZINC000013464363 471830303 /nfs/dbraw/zinc/83/03/03/471830303.db2.gz GZLHJLJEIVRVKW-AWEZNQCLSA-N 0 2 325.393 2.935 50 30 EFEALN O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1 ZINC000013464363 471830313 /nfs/dbraw/zinc/83/03/13/471830313.db2.gz GZLHJLJEIVRVKW-AWEZNQCLSA-N 0 2 325.393 2.935 50 30 EFEALN N#Cc1c(=O)[nH]c(SCC(=O)OC2CCCC2)nc1-c1ccco1 ZINC000033325299 471982667 /nfs/dbraw/zinc/98/26/67/471982667.db2.gz HQJGJNYADHUTEI-UHFFFAOYSA-N 0 2 345.380 2.892 50 30 EFEALN O=[N+]([O-])c1ccc(O)c(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c1 ZINC000033837348 471987106 /nfs/dbraw/zinc/98/71/06/471987106.db2.gz GQUPSAVNUQKTDF-CAOOACKPSA-N 0 2 349.310 2.566 50 30 EFEALN O=[N+]([O-])c1ccc(O)c(C=NNc2nnc3c4ccccc4[nH]c3n2)c1 ZINC000033837348 471987111 /nfs/dbraw/zinc/98/71/11/471987111.db2.gz GQUPSAVNUQKTDF-CAOOACKPSA-N 0 2 349.310 2.566 50 30 EFEALN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@H](c1ccncc1)C(C#N)C#N ZINC000100548106 219101019 /nfs/dbraw/zinc/10/10/19/219101019.db2.gz MXVQLLCNOKPDHM-RTBURBONSA-N 0 2 343.390 2.863 50 30 EFEALN C/N=C1\SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000101127029 219117265 /nfs/dbraw/zinc/11/72/65/219117265.db2.gz RQNSMEBTBJWQAR-ZPEMJIOOSA-N 0 2 345.346 2.594 50 30 EFEALN C/N=C1\S[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C ZINC000101127029 219117267 /nfs/dbraw/zinc/11/72/67/219117267.db2.gz RQNSMEBTBJWQAR-ZPEMJIOOSA-N 0 2 345.346 2.594 50 30 EFEALN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N=Cc1ccc(O)c(O)c1 ZINC000102732998 219226307 /nfs/dbraw/zinc/22/63/07/219226307.db2.gz JZWRSIPEOCTFEX-WJWAKDHPSA-N 0 2 349.350 2.570 50 30 EFEALN N#Cc1ccc(S(=O)(=O)c2c[nH]c3c(F)cccc3c2=O)cc1 ZINC000015828908 283185690 /nfs/dbraw/zinc/18/56/90/283185690.db2.gz XHTLKMHTKJDCGW-UHFFFAOYSA-N 0 2 328.324 2.784 50 30 EFEALN N#Cc1ccccc1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001305959 303206128 /nfs/dbraw/zinc/20/61/28/303206128.db2.gz CSTGKBXXZMVLAU-UHFFFAOYSA-N 0 2 345.358 2.777 50 30 EFEALN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N ZINC000000271761 471343091 /nfs/dbraw/zinc/34/30/91/471343091.db2.gz MXVQLLCNOKPDHM-OALUTQOASA-N 0 2 343.390 2.863 50 30 EFEALN O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1O ZINC000000354757 471350229 /nfs/dbraw/zinc/35/02/29/471350229.db2.gz JBWJSWWVPRRRHP-LDADJPATSA-N 0 2 327.340 2.888 50 30 EFEALN O=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F ZINC000002736339 471419033 /nfs/dbraw/zinc/41/90/33/471419033.db2.gz NDRDCBWABCNXJL-UHFFFAOYSA-N 0 2 347.186 2.864 50 30 EFEALN C/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1C ZINC000016247999 471929115 /nfs/dbraw/zinc/92/91/15/471929115.db2.gz HOZOUDNCQLKUJI-DNZUHHBVSA-N 0 2 327.409 2.728 50 30 EFEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)N1C ZINC000016247999 471929128 /nfs/dbraw/zinc/92/91/28/471929128.db2.gz HOZOUDNCQLKUJI-DNZUHHBVSA-N 0 2 327.409 2.728 50 30 EFEALN CC/N=C1\S[C@@H](CC(=O)N[C@H](C)c2ccccc2)C(=O)N1CC ZINC000100640131 472528364 /nfs/dbraw/zinc/52/83/64/472528364.db2.gz AMSMDYHRNCZFJL-ADOJXBPXSA-N 0 2 333.457 2.594 50 30 EFEALN OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F ZINC000095682114 544558149 /nfs/dbraw/zinc/55/81/49/544558149.db2.gz 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